(S)-1-(4-Phenyl-1H-imidazol-2-yl)ethanamine

Introduction

CAS No. :	864825-23-0	MDL No. :	MFCD11846157
Formula :	C11H13N3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XQFMQMXJXWTGON-QMMMGPOBSA-N
M.W :	187.24	Pubchem ID :	51715957
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.18
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	56.5
TPSA :	54.7 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.64
Log Po/w (XLOGP3) :	1.02
Log Po/w (WLOGP) :	1.77
Log Po/w (MLOGP) :	0.77
Log Po/w (SILICOS-IT) :	2.32
Consensus Log Po/w :	1.5

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.09
Solubility :	1.51 mg/ml ; 0.00807 mol/l
Class :	Soluble
Log S (Ali) :	-1.76
Solubility :	3.27 mg/ml ; 0.0174 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.83
Solubility :	0.0277 mg/ml ; 0.000148 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.74

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H319	Packing Group:	N/A
GHS Pictogram:

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